3D structure for 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine (DB02022)

777
  -OEChem-10051719473D

19 19  0     0  0  0  0  0  0999 V2000
   -2.9642    0.5767    0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -1.0644    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    1.3325   -0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -2.1019   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    0.2877   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.9283   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    0.4332   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.3951   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.0897    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -0.0204    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.3245   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -0.4184   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    2.3991   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -0.9794   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    0.7779   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.0569    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -2.1473    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -2.3049   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    0.6842    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VUTBELPREDJDDH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=NC=C(CO)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)

> <INCHI_KEY>
VUTBELPREDJDDH-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O

> <MOLECULAR_WEIGHT>
139.1552

> <EXACT_MASS>
139.074561925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5969376081191786

> <JCHEM_AVERAGE_POLARIZABILITY>
14.197332243457662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-amino-2-methylpyrimidin-5-yl)methanol

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.36044671066666667

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.411032868169844

> <JCHEM_PKA_STRONGEST_BASIC>
6.171885446778052

> <JCHEM_POLAR_SURFACE_AREA>
72.03

> <JCHEM_REFRACTIVITY>
39.1765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine (DB02022)

Structure for 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine (DB02022)